Stability and electronic properties of (Ge)x(BN)y monolayers

• Autor(a) principal: Freitas, Aliliane Almeida de
• Data de Publicação: 2017
• Outros Autores: Machado, Leonardo Dantas, Tromer, Raphael Matozo, Bezerra, Claudionor Gomes, Azevedo, Sérgio
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UFRN
• Texto Completo: https://repositorio.ufrn.br/jspui/handle/123456789/29476
• topic: Stoichiometry; 2D materials; Conductor

In this work, we employ ab initio simulations to propose a new class of monolayers with stoichiometry (Ge)x(BN)y. These monolayers belong to a family of 2D materials combining B, N and group IV atoms, such as BxCyNz and . We calculated the formation energy for ten atomic arrangements, and found that it increases when the number of BGe and NGe bonds increases, and decreases when the number of BN and GeGe bonds increases. We found that the lowest energy monolayer presented a stoichiometry, and maximized the number of BN and GeGe bonds. This structure also presented mixed and bonds and out-of-plane buckling. Moreover, it remained stable in our ab initio molecular dynamics simulations carried out at T = 300 K. The calculated electronic properties revealed that monolayers might present conductor or semiconductor behavior, with band gaps ranging from 0.0 to 0.74 eV, depending on atomic arrangement. Tunable values of band gap can be useful in applications. In optoelectronics, for instance, this property might be employed to control absorbed light wavelengths. Our calculations add a new class of monolayers to the increasing library of 2D materials